[CPMD-list] error raman spectroscopy
A.Alaka
aoa101 at york.ac.uk
Sat Aug 21 17:58:35 CEST 2004
Trying a RAMAN LINEAR RESPONSE CALCULATION. I got this error. Does
anyone know of a way of getting around this?
Could it have anything to do with specifying the cell parameters with
CELL VECTORS?
Thanks in advance.
****************************************************************
LSD calculation not yet tested. Please complain to
D.S. (sebastia at mpip-mainz.mpg.de)
****************************************************************
* RESPONSE CALCULATIONS *
****************************************************************
********************************************************RESPONSE*
* RESPONSE TYPE: RAMAN spectra *
* PRECONDITIONER TYPE: smooth (ds) *
* PRECONDITIONER CUTOFF: 0.50000 *
* WFN CONVERGENCE: 0.100E-04 *
* GND STATE WFN: reciprocal space only *
* ALGORITHM: preconditioned conj gradient *
* Fletcher-Reeves variant *
* CG: ANALYTIC STEPS: 99 *
* CG: LENGTH PREFACTOR: 0.80000 *
********************************************************RESPONSE*
*** DO_PERTU| THE NEW SIZE OF THE PROGRAM IS 118882 kBYTES ***
*** RAMAN calculation
********************** perturbations **********************
IBRAV = 14
PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented.
[PROC= 0]
Fatal error, aborting.
IBRAV = 14
PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented.
[PROC= 2]
Fatal error, aborting.
IBRAV = 14
PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented.
[PROC= 3]
Fatal error, aborting.
IBRAV = 14
PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented.
[PROC= 1]
Fatal error, aborting.
IBRAV = 14
PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented.
[PROC= 4]
Fatal error, aborting.
IBRAV = 14
PROGRAM STOPS IN SUBROUTINE RAMAN_p| CELL TYPE/IBRAV not implemented.
[PROC= 5]
Fatal error, aborting.
IBRAV = 14
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